4-propan-2-yl-2-propan-2-yloxybenzoic acid

C13H18O3 — CID 164827443

IUPAC4-propan-2-yl-2-propan-2-yloxybenzoic acid
SMILESCC(C)Oc1cc(C(C)C)ccc1C(=O)O
InChIInChI=1S/C13H18O3/c1-8(2)10-5-6-11(13(14)15)12(7-10)16-9(3)4/h5-9H,1-4H3,(H,14,15)
InChIKeyHBXCMJIQLREBFW-UHFFFAOYSA-N
MW222.28 g/mol
LogP3.30
Rot. Bonds4

About 4-propan-2-yl-2-propan-2-yloxybenzoic acid

4-propan-2-yl-2-propan-2-yloxybenzoic acid (PubChem CID 164827443) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 4-propan-2-yl-2-propan-2-yloxybenzoic acid.

Molecular Properties

Compound Name4-propan-2-yl-2-propan-2-yloxybenzoic acid
PubChem CID164827443
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name4-propan-2-yl-2-propan-2-yloxybenzoic acid
SMILESCC(C)Oc1cc(C(C)C)ccc1C(=O)O
InChIInChI=1S/C13H18O3/c1-8(2)10-5-6-11(13(14)15)12(7-10)16-9(3)4/h5-9H,1-4H3,(H,14,15)
InChIKeyHBXCMJIQLREBFW-UHFFFAOYSA-N
XLogP3.30
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-4-propan-2-ylbenzoic acid
CID 22444417
2-propan-2-yloxy-4-(trifluoromethylsulfonyloxy)benzoic acid
CID 23090775
2-iodo-4-propan-2-ylbenzoic acid
CID 131312155
carbonic acid;bis(2-propan-2-yloxybenzoic acid)
CID 66629297
2-tert-butyl-4-propan-2-ylbenzoic acid
CID 70422407
2-hydroxy-5-propan-2-ylbenzoic acid
CID 12540049
(2-methyl-5-propan-2-ylphenyl) hydrogen carbonate
CID 165362768
2-(methylamino)-5-propan-2-ylbenzoic acid
CID 130893256
2-(2-methyl-4-propan-2-ylphenoxy)benzoic acid
CID 175986634
3-bromo-4-propan-2-yloxyphthalic acid
CID 141027312
4-[4-[2-[[(2S)-2-(4-aminophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-propan-2-yloxybenzoic acid
CID 69103262
2-amino-3-(2-methoxy-4-propan-2-ylphenyl)-3-oxopropanoic acid
CID 116920512

Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yl-2-propan-2-yloxybenzoic acid?
The IUPAC name of 4-propan-2-yl-2-propan-2-yloxybenzoic acid (CID 164827443) is 4-propan-2-yl-2-propan-2-yloxybenzoic acid.
What is the SMILES notation for 4-propan-2-yl-2-propan-2-yloxybenzoic acid?
The canonical SMILES for 4-propan-2-yl-2-propan-2-yloxybenzoic acid is CC(C)Oc1cc(C(C)C)ccc1C(=O)O.
What is the InChIKey of 4-propan-2-yl-2-propan-2-yloxybenzoic acid?
The InChIKey is HBXCMJIQLREBFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-8(2)10-5-6-11(13(14)15)12(7-10)16-9(3)4/h5-9H,1-4H3,(H,14,15).
What are the key properties of 4-propan-2-yl-2-propan-2-yloxybenzoic acid?
4-propan-2-yl-2-propan-2-yloxybenzoic acid has a molecular weight of 222.28 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-2-propan-2-yloxybenzoic acid is sourced from PubChem (CID 164827443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).